Crystallography Open Database

Information card for entry 4500050

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Structure parameters

Formula	C36 H44 B N O4
Calculated formula	C36 H44 B N O4
SMILES	[B]12(Oc3c(cccc3)c3c(O1)cccc3)Oc1c(cccc1)c1c(O2)cccc1.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl
Authors of publication	Emilie Voisin; Thierry Maris; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2008
Journal volume	8
Pages of publication	308 - 318
a	23.105 ± 0.005 Å
b	17.302 ± 0.004 Å
c	16.392 ± 0.003 Å
α	90°
β	102.49 ± 0.03°
γ	90°
Cell volume	6398 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500050.cif
179531	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500050.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500050.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500050.cif
26780	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500042, 4500043, 4500044, 4500045, 4500046, 4500047, 4500048, 4500049, 4500050, 4500051 via cif-deposit CGI script.	4500050.cif